2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol

C9H16OS2 — CID 107766440

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSC1CCOC1C
InChIInChI=1S/C9H16OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h8-9,11H,1,3-6H2,2H3
InChIKeyBWUXDVPCLVITIZ-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.38
Rot. Bonds4

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol

2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 107766440) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol
PubChem CID107766440
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSC1CCOC1C
InChIInChI=1S/C9H16OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h8-9,11H,1,3-6H2,2H3
InChIKeyBWUXDVPCLVITIZ-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-Methylprop-1-enoxy)ethyl]thiolane
CID 176603467
2-Methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
CID 106497625
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
CID 106497638
2-(Oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
CID 106497644
2,2-Dimethyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
CID 106497645
3-(2-Methyloxolan-3-yl)sulfanylpropane-1-thiol
CID 107766398
2-Methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol
CID 107766412
5-(2-Methyloxolan-3-yl)sulfanylpentane-1-thiol
CID 107766423
2,2-Dimethyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol
CID 107766424
4-(2-Methyloxolan-3-yl)sulfanylbutane-1-thiol
CID 107766430
(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol
CID 107766443
2-Methyl-3-(2-methylprop-2-enylsulfanyl)oxolane
CID 131065302

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol (CID 107766440) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSC1CCOC1C.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is BWUXDVPCLVITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h8-9,11H,1,3-6H2,2H3.
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 204.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 107766440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).